NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391513 |
1pei   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1pei
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 238
_Distance_constraint_stats_list.Viol_count 694
_Distance_constraint_stats_list.Viol_total 1651.946
_Distance_constraint_stats_list.Viol_max 2.052
_Distance_constraint_stats_list.Viol_rms 0.2070
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0694
_Distance_constraint_stats_list.Viol_average_violations_only 0.2380
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 VAL 11.814 1.723 6 7 "[** -.+* **]"
1 3 GLU 2.986 0.665 1 2 "[+ -. 1]"
1 4 GLU 14.003 1.723 6 6 "[** .+* *-]"
1 5 LYS 14.708 0.848 10 9 "[****** *-+]"
1 6 SER 0.437 0.349 8 0 "[ . 1]"
1 7 ILE 22.275 1.100 8 9 "[*-*** *+**]"
1 8 ASP 8.610 0.324 4 0 "[ . 1]"
1 9 LEU 27.933 1.667 5 10 [-***+*****]
1 10 ILE 6.909 0.355 5 0 "[ . 1]"
1 11 GLN 14.013 1.100 8 8 "[* -** *+**]"
1 12 LYS 33.208 2.052 5 10 [****+*-***]
1 13 TRP 35.963 2.052 5 10 [-***+*****]
1 14 GLU 11.781 0.296 1 0 "[ . 1]"
1 15 GLU 3.246 0.296 1 0 "[ . 1]"
1 16 LYS 6.510 0.879 9 9 "[*** ****+-]"
1 17 SER 7.219 0.376 9 0 "[ . 1]"
1 18 ARG 8.059 0.543 4 2 "[ -+. 1]"
1 19 GLU 0.046 0.030 10 0 "[ . 1]"
1 20 PHE 20.242 1.466 8 8 "[****** +-1]"
1 21 ILE 22.362 1.466 8 8 "[****** +-1]"
1 22 GLY 0.000 0.000 . 0 "[ . 1]"
1 23 SER 0.140 0.053 1 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 VAL HA 1 2 VAL HB 3.000 . 3.000 2.882 2.625 3.024 0.024 7 0 "[ . 1]" 1
2 1 2 VAL HA 1 2 VAL QG 3.000 . 3.000 2.289 2.245 2.419 . 0 0 "[ . 1]" 1
3 1 2 VAL HA 1 3 GLU H 3.000 . 3.000 2.443 2.007 3.011 0.011 9 0 "[ . 1]" 1
4 1 2 VAL QG 1 3 GLU HA 5.500 3.800 5.500 3.607 3.135 4.252 0.665 1 2 "[+ -. 1]" 1
5 1 2 VAL QG 1 4 GLU H 5.500 3.800 5.500 2.898 2.077 3.587 1.723 6 6 "[** .+* *-]" 1
6 1 3 GLU HA 1 3 GLU HB2 3.000 . 3.000 2.798 2.306 3.072 0.072 4 0 "[ . 1]" 1
7 1 3 GLU HA 1 3 GLU HB3 3.000 . 3.000 2.504 2.309 2.989 . 0 0 "[ . 1]" 1
8 1 3 GLU HA 1 3 GLU HG2 4.000 2.800 4.000 3.590 3.089 4.002 0.002 1 0 "[ . 1]" 1
9 1 3 GLU HA 1 3 GLU HG3 4.000 2.800 4.000 3.776 3.199 4.009 0.009 6 0 "[ . 1]" 1
10 1 3 GLU HA 1 4 GLU H 3.000 . 3.000 2.720 2.067 3.001 0.001 10 0 "[ . 1]" 1
11 1 3 GLU HA 1 5 LYS H 5.500 3.800 5.500 4.048 3.786 5.171 0.014 4 0 "[ . 1]" 1
12 1 3 GLU HA 1 7 ILE H 5.500 3.800 5.500 4.733 4.402 5.232 . 0 0 "[ . 1]" 1
13 1 4 GLU H 1 4 GLU HA 3.000 . 3.000 3.025 3.011 3.047 0.047 8 0 "[ . 1]" 1
14 1 4 GLU H 1 4 GLU QB 3.000 . 3.000 2.382 2.073 2.600 . 0 0 "[ . 1]" 1
15 1 4 GLU H 1 4 GLU HG2 4.000 2.800 4.000 3.287 2.781 4.040 0.040 5 0 "[ . 1]" 1
16 1 4 GLU H 1 4 GLU HG3 4.000 2.800 4.000 3.547 2.989 4.043 0.043 9 0 "[ . 1]" 1
17 1 4 GLU H 1 5 LYS H 3.000 . 3.000 2.035 1.893 2.693 . 0 0 "[ . 1]" 1
18 1 4 GLU HA 1 5 LYS H 3.000 . 3.000 3.374 3.361 3.385 0.385 4 0 "[ . 1]" 1
19 1 4 GLU HA 1 7 ILE H 4.000 2.800 4.000 3.522 3.295 4.000 . 0 0 "[ . 1]" 1
20 1 4 GLU HA 1 7 ILE MD 5.500 3.800 5.500 4.092 3.377 4.590 0.423 8 0 "[ . 1]" 1
21 1 4 GLU QB 1 5 LYS H 3.000 . 3.000 2.339 1.633 2.541 0.167 8 0 "[ . 1]" 1
22 1 5 LYS H 1 5 LYS HA 3.000 . 3.000 2.936 2.853 2.981 . 0 0 "[ . 1]" 1
23 1 5 LYS H 1 5 LYS QB 3.000 . 3.000 2.396 2.353 2.488 . 0 0 "[ . 1]" 1
24 1 5 LYS H 1 5 LYS QD 5.500 3.800 5.500 4.397 3.346 4.629 0.454 4 0 "[ . 1]" 1
25 1 5 LYS H 1 5 LYS QG 3.000 . 3.000 2.663 2.328 2.780 . 0 0 "[ . 1]" 1
26 1 5 LYS H 1 6 SER H 3.000 . 3.000 2.634 2.502 2.814 . 0 0 "[ . 1]" 1
27 1 5 LYS HA 1 5 LYS QD 4.000 3.800 5.500 3.741 3.472 4.195 0.328 7 0 "[ . 1]" 1
28 1 5 LYS HA 1 5 LYS QG 4.000 . 3.000 2.289 2.228 2.491 . 0 0 "[ . 1]" 1
29 1 5 LYS HA 1 6 SER H 4.000 2.800 4.000 3.485 3.471 3.503 . 0 0 "[ . 1]" 1
30 1 5 LYS HA 1 8 ASP H 4.000 2.800 4.000 3.474 3.377 3.612 . 0 0 "[ . 1]" 1
31 1 5 LYS HA 1 8 ASP QB 3.000 . 3.300 2.531 2.015 2.713 . 0 0 "[ . 1]" 1
32 1 5 LYS QB 1 5 LYS QE 4.000 3.800 5.500 3.484 3.238 3.855 0.562 5 4 "[* *+ -]" 1
33 1 5 LYS QB 1 8 ASP H 5.500 3.800 5.500 4.713 4.664 4.789 . 0 0 "[ . 1]" 1
34 1 5 LYS QD 1 6 SER H 5.500 3.800 6.500 5.111 4.517 5.306 . 0 0 "[ . 1]" 1
35 1 5 LYS QE 1 5 LYS QG 4.000 2.800 4.000 2.203 1.952 2.487 0.848 10 7 "[*** .* *-+]" 1
36 1 5 LYS QG 1 6 SER H 4.000 3.800 5.500 4.226 4.165 4.270 . 0 0 "[ . 1]" 1
37 1 6 SER H 1 6 SER HA 3.000 . 3.000 2.910 2.859 2.945 . 0 0 "[ . 1]" 1
38 1 6 SER HA 1 6 SER HB2 3.000 . 3.000 2.928 2.826 3.045 0.045 4 0 "[ . 1]" 1
39 1 6 SER HA 1 6 SER HB3 3.000 . 3.000 2.900 2.737 3.005 0.005 8 0 "[ . 1]" 1
40 1 6 SER HA 1 7 ILE H 3.000 2.800 4.000 3.513 3.488 3.553 . 0 0 "[ . 1]" 1
41 1 6 SER HA 1 9 LEU H 4.000 2.800 4.000 3.493 3.164 3.826 . 0 0 "[ . 1]" 1
42 1 6 SER HB3 1 7 ILE H 4.000 2.800 4.000 3.004 2.451 3.463 0.349 8 0 "[ . 1]" 1
43 1 7 ILE H 1 7 ILE HA 3.000 . 3.000 2.936 2.904 2.948 . 0 0 "[ . 1]" 1
44 1 7 ILE H 1 7 ILE HB 3.000 . 3.000 2.760 2.646 2.838 . 0 0 "[ . 1]" 1
45 1 7 ILE H 1 7 ILE MD 5.500 3.800 5.500 3.733 2.987 4.014 0.813 8 1 "[ . + 1]" 1
46 1 7 ILE H 1 7 ILE QG . 2.800 3.000 2.136 1.955 2.635 0.845 3 8 "[*-+** * **]" 1
47 1 7 ILE H 1 7 ILE MG 5.500 3.800 5.500 3.946 3.926 3.997 . 0 0 "[ . 1]" 1
48 1 7 ILE HA 1 7 ILE HB 3.000 . 3.000 3.060 3.009 3.068 0.068 9 0 "[ . 1]" 1
49 1 7 ILE HA 1 7 ILE MD 4.000 2.800 4.000 3.193 2.956 3.869 . 0 0 "[ . 1]" 1
50 1 7 ILE HA 1 7 ILE QG 3.000 2.800 3.000 2.796 2.384 2.914 0.416 8 0 "[ . 1]" 1
51 1 7 ILE HA 1 7 ILE MG 4.000 . 3.000 2.483 2.463 2.537 . 0 0 "[ . 1]" 1
52 1 7 ILE HA 1 8 ASP H 3.000 . 3.000 3.298 3.282 3.317 0.317 8 0 "[ . 1]" 1
53 1 7 ILE HA 1 10 ILE HB 3.000 . 3.300 3.235 2.522 3.507 0.207 9 0 "[ . 1]" 1
54 1 7 ILE HB 1 8 ASP H 3.000 . 3.000 3.068 3.049 3.095 0.095 5 0 "[ . 1]" 1
55 1 7 ILE MD 1 8 ASP H 5.500 3.800 6.500 5.108 4.548 5.234 . 0 0 "[ . 1]" 1
56 1 7 ILE MD 1 11 GLN QE 5.500 3.800 6.500 4.986 4.800 5.207 . 0 0 "[ . 1]" 1
57 1 7 ILE QG 1 8 ASP H 5.500 3.800 5.500 4.004 3.871 4.322 . 0 0 "[ . 1]" 1
58 1 7 ILE MG 1 8 ASP H 5.500 3.800 5.500 4.023 3.774 4.115 0.026 8 0 "[ . 1]" 1
59 1 7 ILE MG 1 11 GLN QE 4.000 3.800 5.500 2.998 2.700 3.446 1.100 8 8 "[* -** *+**]" 1
60 1 8 ASP H 1 8 ASP HA 3.000 . 3.000 2.982 2.941 3.010 0.010 1 0 "[ . 1]" 1
61 1 8 ASP H 1 8 ASP QB 3.000 . 3.000 2.185 2.139 2.228 . 0 0 "[ . 1]" 1
62 1 8 ASP H 1 9 LEU H 3.000 . 3.000 2.273 2.108 2.445 . 0 0 "[ . 1]" 1
63 1 8 ASP H 1 11 GLN H 4.000 3.800 5.500 4.710 4.577 4.812 . 0 0 "[ . 1]" 1
64 1 8 ASP H 1 12 LYS H 5.500 3.800 5.500 5.669 5.609 5.732 0.232 8 0 "[ . 1]" 1
65 1 8 ASP HA 1 9 LEU H 3.000 . 3.000 3.320 3.315 3.324 0.324 4 0 "[ . 1]" 1
66 1 8 ASP HA 1 11 GLN QB 3.000 . 3.300 2.196 1.813 2.600 . 0 0 "[ . 1]" 1
67 1 8 ASP HA 1 11 GLN HG3 7.247 2.463 7.247 3.825 3.394 4.309 . 0 0 "[ . 1]" 1
68 1 8 ASP QB 1 9 LEU H 3.000 . 3.000 2.878 2.868 2.894 . 0 0 "[ . 1]" 1
69 1 8 ASP QB 1 11 GLN H 5.500 3.800 5.500 4.848 4.778 5.024 . 0 0 "[ . 1]" 1
70 1 9 LEU H 1 9 LEU HA 3.000 . 3.000 3.013 3.000 3.036 0.036 2 0 "[ . 1]" 1
71 1 9 LEU H 1 9 LEU HB2 3.000 . 3.000 2.488 2.247 2.738 . 0 0 "[ . 1]" 1
72 1 9 LEU H 1 9 LEU HB3 3.000 . 3.000 2.847 2.758 3.082 0.082 5 0 "[ . 1]" 1
73 1 9 LEU H 1 10 ILE H 3.000 . 3.000 2.297 2.044 2.397 . 0 0 "[ . 1]" 1
74 1 9 LEU HA 1 9 LEU HB2 3.000 . 3.000 2.728 2.645 2.876 . 0 0 "[ . 1]" 1
75 1 9 LEU HA 1 9 LEU HB3 3.000 . 3.000 3.066 2.998 3.083 0.083 3 0 "[ . 1]" 1
76 1 9 LEU HA 1 9 LEU QD 4.000 2.800 4.000 2.325 1.940 3.111 0.860 7 7 "[- **.*+ **]" 1
77 1 9 LEU HA 1 10 ILE H 3.000 . 3.000 3.306 3.291 3.355 0.355 5 0 "[ . 1]" 1
78 1 9 LEU HB2 1 10 ILE H 4.000 2.800 4.000 3.797 3.175 3.968 . 0 0 "[ . 1]" 1
79 1 9 LEU QD 1 12 LYS H 5.500 3.800 6.500 4.903 4.590 5.197 . 0 0 "[ . 1]" 1
80 1 9 LEU QD 1 13 TRP HD1 5.500 3.800 6.500 3.510 3.310 3.807 0.490 1 0 "[ . 1]" 1
81 1 9 LEU QD 1 13 TRP HE1 4.000 3.800 4.000 2.573 2.133 2.748 1.667 5 10 [****+**-**] 1
82 1 10 ILE H 1 10 ILE HA 3.000 . 3.000 3.058 3.052 3.063 0.063 1 0 "[ . 1]" 1
83 1 10 ILE H 1 10 ILE HB 3.000 . 3.000 2.978 2.906 3.011 0.011 10 0 "[ . 1]" 1
84 1 10 ILE H 1 10 ILE MD 4.000 3.800 5.500 4.279 4.263 4.288 . 0 0 "[ . 1]" 1
85 1 10 ILE H 1 10 ILE HG12 4.000 2.800 4.000 2.790 2.788 2.792 0.012 5 0 "[ . 1]" 1
86 1 10 ILE H 1 10 ILE HG13 3.000 . 3.000 3.055 3.026 3.067 0.067 9 0 "[ . 1]" 1
87 1 10 ILE H 1 10 ILE MG 4.000 3.800 5.500 4.119 4.103 4.131 . 0 0 "[ . 1]" 1
88 1 10 ILE H 1 11 GLN H 3.000 . 3.000 2.150 2.077 2.314 . 0 0 "[ . 1]" 1
89 1 10 ILE H 1 13 TRP H 5.500 3.800 5.500 4.586 4.498 4.662 . 0 0 "[ . 1]" 1
90 1 10 ILE HA 1 10 ILE HB 3.000 . 3.000 3.051 3.045 3.063 0.063 5 0 "[ . 1]" 1
91 1 10 ILE HA 1 10 ILE MD 4.000 2.800 4.000 3.434 3.374 3.455 . 0 0 "[ . 1]" 1
92 1 10 ILE HA 1 10 ILE HG13 4.000 2.800 4.000 3.876 3.830 3.886 . 0 0 "[ . 1]" 1
93 1 10 ILE HA 1 10 ILE MG 3.000 . 3.000 2.409 2.395 2.452 . 0 0 "[ . 1]" 1
94 1 10 ILE HA 1 11 GLN H 3.000 . 3.000 3.112 3.068 3.157 0.157 2 0 "[ . 1]" 1
95 1 10 ILE HA 1 12 LYS H 4.000 3.800 5.500 4.197 4.064 4.388 . 0 0 "[ . 1]" 1
96 1 10 ILE HA 1 13 TRP H 4.000 2.800 4.000 3.121 3.028 3.189 . 0 0 "[ . 1]" 1
97 1 10 ILE HA 1 13 TRP QB 3.000 . 3.300 2.193 2.060 2.415 . 0 0 "[ . 1]" 1
98 1 10 ILE HA 1 14 GLU H 5.500 3.800 5.500 4.557 4.403 4.713 . 0 0 "[ . 1]" 1
99 1 10 ILE HG12 1 11 GLN H 5.500 3.800 5.500 4.451 4.418 4.530 . 0 0 "[ . 1]" 1
100 1 10 ILE HG13 1 11 GLN H 5.500 3.800 5.500 4.856 4.777 4.924 . 0 0 "[ . 1]" 1
101 1 10 ILE MG 1 11 GLN H 5.500 3.800 5.500 4.403 4.312 4.450 . 0 0 "[ . 1]" 1
102 1 10 ILE MG 1 13 TRP HZ2 5.500 3.800 7.000 5.809 5.777 5.848 . 0 0 "[ . 1]" 1
103 1 11 GLN H 1 11 GLN HA 3.000 . 3.000 3.057 3.051 3.061 0.061 7 0 "[ . 1]" 1
104 1 11 GLN H 1 11 GLN QB 3.000 . 3.000 2.291 2.083 2.452 . 0 0 "[ . 1]" 1
105 1 11 GLN H 1 11 GLN HG2 4.000 2.800 4.000 3.862 3.231 4.083 0.083 7 0 "[ . 1]" 1
106 1 11 GLN H 1 11 GLN HG3 4.000 3.800 5.500 3.938 3.526 4.121 0.274 7 0 "[ . 1]" 1
107 1 11 GLN H 1 12 LYS H 3.000 . 3.000 1.895 1.892 1.897 . 0 0 "[ . 1]" 1
108 1 11 GLN HA 1 14 GLU H 4.000 2.800 4.000 3.034 2.957 3.108 . 0 0 "[ . 1]" 1
109 1 11 GLN HA 1 14 GLU HB2 3.000 . 3.300 2.904 2.213 3.569 0.269 10 0 "[ . 1]" 1
110 1 11 GLN HA 1 14 GLU HB3 3.000 . 3.300 2.999 2.411 3.560 0.260 7 0 "[ . 1]" 1
111 1 11 GLN QB 1 12 LYS H 3.000 . 3.000 2.574 2.447 2.697 . 0 0 "[ . 1]" 1
112 1 11 GLN QE 1 11 GLN HG2 4.000 2.800 4.000 2.918 2.699 3.377 0.101 5 0 "[ . 1]" 1
113 1 11 GLN QE 1 11 GLN HG3 4.000 2.800 4.000 3.016 2.699 3.396 0.101 3 0 "[ . 1]" 1
114 1 11 GLN HG3 1 12 LYS H 7.247 2.463 7.247 4.305 2.944 4.991 . 0 0 "[ . 1]" 1
115 1 12 LYS H 1 12 LYS QB 3.000 . 3.000 2.221 2.023 2.299 . 0 0 "[ . 1]" 1
116 1 12 LYS H 1 12 LYS QD 5.500 3.800 5.500 4.094 3.678 4.782 0.122 2 0 "[ . 1]" 1
117 1 12 LYS H 1 12 LYS HG2 4.000 2.800 4.000 4.025 3.835 4.072 0.072 3 0 "[ . 1]" 1
118 1 12 LYS H 1 12 LYS HG3 4.000 2.800 4.000 3.129 2.798 4.041 0.041 1 0 "[ . 1]" 1
119 1 12 LYS H 1 13 TRP H 3.000 . 3.000 2.530 2.460 2.601 . 0 0 "[ . 1]" 1
120 1 12 LYS HA 1 12 LYS QD 5.500 3.800 5.500 4.041 3.250 4.350 0.550 4 2 "[- +. 1]" 1
121 1 12 LYS HA 1 12 LYS HG2 4.000 2.800 4.000 2.784 2.766 2.795 0.034 10 0 "[ . 1]" 1
122 1 12 LYS HA 1 12 LYS HG3 4.000 2.800 4.000 3.174 2.799 3.904 0.001 2 0 "[ . 1]" 1
123 1 12 LYS HA 1 15 GLU H 4.000 2.800 4.000 3.512 3.398 3.602 . 0 0 "[ . 1]" 1
124 1 12 LYS HA 1 15 GLU QB 3.000 . 3.300 2.748 2.710 2.796 . 0 0 "[ . 1]" 1
125 1 12 LYS QB 1 12 LYS QE 5.500 3.800 5.500 3.349 2.653 3.884 1.147 3 5 "[ -+ . ***1]" 1
126 1 12 LYS QB 1 13 TRP H 3.000 . 3.000 2.795 2.748 2.860 . 0 0 "[ . 1]" 1
127 1 12 LYS QB 1 13 TRP HD1 4.000 2.800 4.000 2.656 2.453 2.734 0.347 1 0 "[ . 1]" 1
128 1 12 LYS QD 1 13 TRP H 5.500 3.800 6.500 4.967 4.847 5.169 . 0 0 "[ . 1]" 1
129 1 12 LYS QD 1 13 TRP HD1 5.500 3.800 6.500 4.363 3.992 4.491 . 0 0 "[ . 1]" 1
130 1 12 LYS QD 1 13 TRP HE1 4.000 3.800 5.500 5.318 5.102 5.455 . 0 0 "[ . 1]" 1
131 1 12 LYS QE 1 12 LYS HG2 4.000 2.800 4.000 2.404 2.234 2.707 0.566 9 2 "[ . - +1]" 1
132 1 12 LYS QE 1 12 LYS HG3 4.000 2.800 4.000 3.112 2.603 3.563 0.197 5 0 "[ . 1]" 1
133 1 12 LYS QE 1 13 TRP HD1 5.500 3.800 5.500 5.913 5.084 6.577 1.077 5 5 "[- *+* *]" 1
134 1 12 LYS QE 1 13 TRP HE1 4.000 3.800 5.500 6.815 5.919 7.552 2.052 5 8 "[** *+*- **]" 1
135 1 12 LYS HG2 1 13 TRP H 5.500 3.800 5.500 5.199 5.171 5.237 . 0 0 "[ . 1]" 1
136 1 12 LYS HG2 1 13 TRP HD1 5.500 3.800 5.500 5.588 5.539 5.627 0.127 1 0 "[ . 1]" 1
137 1 12 LYS HG3 1 13 TRP H 5.500 3.800 5.500 4.862 4.619 5.317 . 0 0 "[ . 1]" 1
138 1 12 LYS HG3 1 13 TRP HD1 5.500 3.800 5.500 5.415 4.991 5.562 0.062 2 0 "[ . 1]" 1
139 1 13 TRP H 1 13 TRP HA 3.000 . 3.000 2.986 2.970 3.000 . 0 0 "[ . 1]" 1
140 1 13 TRP H 1 13 TRP QB 3.000 . 3.000 2.228 2.176 2.271 . 0 0 "[ . 1]" 1
141 1 13 TRP H 1 14 GLU H 3.000 . 3.000 2.355 2.288 2.425 . 0 0 "[ . 1]" 1
142 1 13 TRP HA 1 13 TRP HE1 4.000 3.800 5.500 4.910 4.867 4.963 . 0 0 "[ . 1]" 1
143 1 13 TRP HA 1 16 LYS H 3.000 . 3.000 2.775 2.706 2.853 . 0 0 "[ . 1]" 1
144 1 13 TRP HA 1 16 LYS QB 3.000 . 3.300 1.844 1.707 1.943 0.093 3 0 "[ . 1]" 1
145 1 13 TRP QB 1 13 TRP HD1 4.000 2.800 4.000 3.156 3.120 3.191 . 0 0 "[ . 1]" 1
146 1 13 TRP QB 1 14 GLU H 3.000 . 3.000 2.768 2.717 2.847 . 0 0 "[ . 1]" 1
147 1 13 TRP QB 1 16 LYS H 5.500 3.800 5.500 4.496 4.363 4.597 . 0 0 "[ . 1]" 1
148 1 13 TRP HH2 1 16 LYS QD 5.500 3.800 6.500 5.693 5.546 5.987 . 0 0 "[ . 1]" 1
149 1 13 TRP HZ2 1 16 LYS QD 5.500 3.800 5.500 4.980 4.956 5.025 . 0 0 "[ . 1]" 1
150 1 13 TRP HZ3 1 16 LYS QD 5.500 3.800 6.500 5.595 5.409 6.088 . 0 0 "[ . 1]" 1
151 1 14 GLU H 1 14 GLU HA 3.000 . 3.000 2.983 2.974 2.991 . 0 0 "[ . 1]" 1
152 1 14 GLU H 1 14 GLU HB2 3.000 . 3.000 2.523 1.993 3.059 0.059 5 0 "[ . 1]" 1
153 1 14 GLU H 1 14 GLU HB3 3.000 . 3.000 2.549 2.023 3.077 0.077 3 0 "[ . 1]" 1
154 1 14 GLU H 1 14 GLU HG2 4.000 2.800 4.000 4.070 4.025 4.123 0.123 5 0 "[ . 1]" 1
155 1 14 GLU H 1 14 GLU HG3 4.000 2.800 4.000 4.159 4.097 4.202 0.202 2 0 "[ . 1]" 1
156 1 14 GLU H 1 15 GLU H 3.000 . 3.000 2.365 2.294 2.454 . 0 0 "[ . 1]" 1
157 1 14 GLU H 1 17 SER H 4.000 3.800 5.500 4.647 4.522 4.745 . 0 0 "[ . 1]" 1
158 1 14 GLU HA 1 14 GLU HB2 3.000 . 3.000 2.658 2.341 2.978 . 0 0 "[ . 1]" 1
159 1 14 GLU HA 1 14 GLU HB3 3.000 . 3.000 3.012 3.003 3.020 0.020 8 0 "[ . 1]" 1
160 1 14 GLU HA 1 14 GLU HG2 4.000 2.800 4.000 3.475 2.781 4.179 0.179 5 0 "[ . 1]" 1
161 1 14 GLU HA 1 14 GLU HG3 4.000 2.800 4.000 3.596 3.268 3.904 . 0 0 "[ . 1]" 1
162 1 14 GLU HA 1 15 GLU H 3.000 . 3.000 3.265 3.217 3.296 0.296 1 0 "[ . 1]" 1
163 1 14 GLU HA 1 17 SER H 4.000 2.800 4.000 3.313 3.263 3.374 . 0 0 "[ . 1]" 1
164 1 14 GLU HA 1 17 SER HB2 4.956 . 4.956 2.725 2.616 2.852 . 0 0 "[ . 1]" 1
165 1 14 GLU HB2 1 17 SER H 5.500 3.800 5.500 5.659 5.571 5.734 0.234 7 0 "[ . 1]" 1
166 1 14 GLU HB3 1 17 SER H 5.500 3.800 5.500 5.600 5.537 5.681 0.181 6 0 "[ . 1]" 1
167 1 15 GLU H 1 15 GLU HA 3.000 . 3.000 3.053 3.049 3.055 0.055 7 0 "[ . 1]" 1
168 1 15 GLU H 1 15 GLU QB 3.000 . 3.000 2.265 2.213 2.324 . 0 0 "[ . 1]" 1
169 1 15 GLU H 1 15 GLU HG2 4.000 2.800 4.000 3.910 3.277 4.021 0.021 5 0 "[ . 1]" 1
170 1 15 GLU H 1 15 GLU HG3 4.000 2.800 4.000 3.788 3.372 4.007 0.007 4 0 "[ . 1]" 1
171 1 15 GLU H 1 18 ARG H 5.500 3.800 5.500 4.592 4.455 4.712 . 0 0 "[ . 1]" 1
172 1 15 GLU HA 1 18 ARG H 4.000 2.800 4.000 3.186 3.001 3.379 . 0 0 "[ . 1]" 1
173 1 15 GLU QB 1 18 ARG H 5.500 3.800 5.500 4.809 4.650 4.974 . 0 0 "[ . 1]" 1
174 1 16 LYS H 1 16 LYS HA 3.000 . 3.000 2.911 2.864 2.940 . 0 0 "[ . 1]" 1
175 1 16 LYS H 1 16 LYS QB 3.000 . 3.000 2.256 2.240 2.265 . 0 0 "[ . 1]" 1
176 1 16 LYS H 1 16 LYS QD 3.800 3.800 5.500 4.644 4.542 4.808 . 0 0 "[ . 1]" 1
177 1 16 LYS H 1 16 LYS QE 5.500 3.800 5.500 4.767 4.413 4.950 . 0 0 "[ . 1]" 1
178 1 16 LYS H 1 17 SER H 3.000 . 3.000 2.560 2.473 2.681 . 0 0 "[ . 1]" 1
179 1 16 LYS HA 1 16 LYS QG 4.000 . 3.000 2.579 2.499 2.668 . 0 0 "[ . 1]" 1
180 1 16 LYS HA 1 19 GLU H 4.000 2.800 4.000 3.249 3.114 3.393 . 0 0 "[ . 1]" 1
181 1 16 LYS HA 1 19 GLU QB 3.000 . 3.000 2.246 2.025 2.372 . 0 0 "[ . 1]" 1
182 1 16 LYS QB 1 17 SER H 3.000 . 3.000 2.484 2.467 2.499 . 0 0 "[ . 1]" 1
183 1 16 LYS QB 1 19 GLU H 5.500 3.800 5.500 4.763 4.689 4.850 . 0 0 "[ . 1]" 1
184 1 16 LYS QE 1 16 LYS QG 4.000 2.800 4.000 2.170 1.921 2.866 0.879 9 9 "[*** ****+-]" 1
185 1 16 LYS QG 1 17 SER H 4.000 2.800 4.000 3.541 3.470 3.641 . 0 0 "[ . 1]" 1
186 1 17 SER H 1 17 SER HA 3.000 . 3.000 2.925 2.909 2.950 . 0 0 "[ . 1]" 1
187 1 17 SER H 1 17 SER HB2 3.000 . 3.000 2.168 2.144 2.191 . 0 0 "[ . 1]" 1
188 1 17 SER H 1 17 SER HB3 3.000 . 3.000 3.086 3.072 3.097 0.097 8 0 "[ . 1]" 1
189 1 17 SER H 1 18 ARG H 3.000 . 3.000 2.470 2.391 2.521 . 0 0 "[ . 1]" 1
190 1 17 SER HA 1 17 SER HB2 3.000 . 3.000 2.831 2.810 2.849 . 0 0 "[ . 1]" 1
191 1 17 SER HA 1 17 SER HB3 3.000 . 3.000 3.002 2.995 3.012 0.012 8 0 "[ . 1]" 1
192 1 17 SER HA 1 18 ARG H 3.000 . 3.000 3.373 3.370 3.376 0.376 9 0 "[ . 1]" 1
193 1 17 SER HA 1 20 PHE H 4.000 2.800 4.000 3.559 3.471 3.785 . 0 0 "[ . 1]" 1
194 1 17 SER HA 1 20 PHE QB 3.000 . 3.300 2.978 2.796 3.096 . 0 0 "[ . 1]" 1
195 1 17 SER HA 1 20 PHE QD 4.000 3.800 5.500 4.542 3.884 5.028 . 0 0 "[ . 1]" 1
196 1 18 ARG H 1 18 ARG HA 3.000 . 3.000 2.984 2.974 2.993 . 0 0 "[ . 1]" 1
197 1 18 ARG H 1 18 ARG HB2 3.000 . 3.000 2.726 2.253 3.014 0.014 8 0 "[ . 1]" 1
198 1 18 ARG H 1 18 ARG HB3 3.000 . 3.000 2.501 2.203 3.006 0.006 4 0 "[ . 1]" 1
199 1 18 ARG H 1 18 ARG HD3 7.283 2.427 7.283 5.261 4.611 6.056 . 0 0 "[ . 1]" 1
200 1 18 ARG H 1 18 ARG QG 3.800 3.800 5.500 4.067 3.934 4.180 . 0 0 "[ . 1]" 1
201 1 18 ARG H 1 19 GLU H 3.000 . 3.000 2.580 2.527 2.638 . 0 0 "[ . 1]" 1
202 1 18 ARG HA 1 18 ARG HB2 3.000 . 3.000 2.509 2.366 2.777 . 0 0 "[ . 1]" 1
203 1 18 ARG HA 1 18 ARG HB3 3.000 . 3.000 3.057 3.037 3.087 0.087 5 0 "[ . 1]" 1
204 1 18 ARG HA 1 18 ARG HD2 4.000 3.800 5.500 4.429 3.797 5.148 0.003 7 0 "[ . 1]" 1
205 1 18 ARG HA 1 18 ARG HD3 4.000 3.800 5.500 4.606 4.046 5.056 . 0 0 "[ . 1]" 1
206 1 18 ARG HA 1 18 ARG QG 3.000 2.800 4.000 2.639 2.257 2.899 0.543 4 2 "[ -+. 1]" 1
207 1 18 ARG HA 1 21 ILE H 4.000 2.800 4.000 4.098 4.082 4.111 0.111 7 0 "[ . 1]" 1
208 1 18 ARG HA 1 21 ILE QG 5.500 3.800 5.500 3.715 3.706 3.720 0.094 4 0 "[ . 1]" 1
209 1 19 GLU H 1 19 GLU HA 3.000 . 3.000 2.983 2.939 3.030 0.030 10 0 "[ . 1]" 1
210 1 19 GLU H 1 19 GLU QB 3.000 . 3.000 2.115 2.050 2.200 . 0 0 "[ . 1]" 1
211 1 19 GLU H 1 19 GLU QG 4.000 2.800 4.000 3.302 3.033 3.723 . 0 0 "[ . 1]" 1
212 1 19 GLU H 1 22 GLY H 4.000 3.800 5.500 4.467 4.189 4.917 . 0 0 "[ . 1]" 1
213 1 19 GLU QB 1 22 GLY H 5.500 3.800 5.500 4.990 4.957 5.012 . 0 0 "[ . 1]" 1
214 1 20 PHE H 1 20 PHE HA 3.000 . 3.000 2.935 2.855 2.977 . 0 0 "[ . 1]" 1
215 1 20 PHE H 1 20 PHE QB 3.000 . 3.000 2.140 2.097 2.185 . 0 0 "[ . 1]" 1
216 1 20 PHE H 1 20 PHE QD 4.000 3.800 5.500 3.937 3.638 4.159 0.162 9 0 "[ . 1]" 1
217 1 20 PHE HA 1 20 PHE QD 3.000 . 3.000 2.656 1.749 3.112 0.112 4 0 "[ . 1]" 1
218 1 20 PHE HA 1 20 PHE QE 5.500 3.800 5.500 4.438 4.128 4.587 . 0 0 "[ . 1]" 1
219 1 20 PHE HA 1 21 ILE H 3.000 . 3.000 3.390 3.376 3.404 0.404 6 0 "[ . 1]" 1
220 1 20 PHE HA 1 23 SER H 4.000 2.800 4.000 3.975 3.866 4.053 0.053 1 0 "[ . 1]" 1
221 1 20 PHE QB 1 20 PHE QD 3.000 . 3.000 2.220 2.187 2.352 . 0 0 "[ . 1]" 1
222 1 20 PHE QB 1 20 PHE QE 5.500 3.800 5.500 3.995 3.983 4.022 . 0 0 "[ . 1]" 1
223 1 20 PHE QB 1 21 ILE H 3.000 . 3.000 1.494 1.421 1.599 0.379 1 0 "[ . 1]" 1
224 1 20 PHE QB 1 21 ILE MD 5.500 3.800 6.000 3.733 3.670 3.794 0.130 3 0 "[ . 1]" 1
225 1 20 PHE QB 1 21 ILE QG 7.250 2.460 7.250 2.209 2.111 2.274 0.349 3 0 "[ . 1]" 1
226 1 20 PHE QB 1 21 ILE MG 5.500 3.800 6.500 4.340 4.256 4.420 . 0 0 "[ . 1]" 1
227 1 20 PHE QB 1 23 SER H 5.500 3.800 5.500 4.935 4.823 4.980 . 0 0 "[ . 1]" 1
228 1 20 PHE QD 1 21 ILE H 4.000 2.800 4.000 3.313 2.839 3.740 . 0 0 "[ . 1]" 1
229 1 20 PHE QD 1 21 ILE QG 5.500 3.800 5.500 2.855 2.334 3.735 1.466 8 8 "[****** +-1]" 1
230 1 21 ILE H 1 21 ILE HA 3.000 . 3.000 2.906 2.877 2.924 . 0 0 "[ . 1]" 1
231 1 21 ILE H 1 21 ILE HB 3.000 . 3.000 3.083 3.060 3.100 0.100 8 0 "[ . 1]" 1
232 1 21 ILE H 1 21 ILE QG 3.000 . 3.000 1.812 1.791 1.831 0.009 8 0 "[ . 1]" 1
233 1 21 ILE H 1 21 ILE MG 4.000 2.800 4.000 3.741 3.723 3.759 . 0 0 "[ . 1]" 1
234 1 21 ILE HA 1 21 ILE HB 3.000 . 3.000 3.011 3.006 3.018 0.018 2 0 "[ . 1]" 1
235 1 21 ILE HA 1 21 ILE MD 5.500 3.800 5.500 4.046 3.969 4.125 . 0 0 "[ . 1]" 1
236 1 21 ILE HA 1 21 ILE QG 4.000 2.800 4.000 2.941 2.911 2.977 . 0 0 "[ . 1]" 1
237 1 21 ILE HA 1 21 ILE MG 4.000 . 3.000 2.344 2.342 2.348 . 0 0 "[ . 1]" 1
238 1 22 GLY QA 1 23 SER H 3.000 . 3.000 2.673 2.608 2.774 . 0 0 "[ . 1]" 1
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